ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate

C21H22N2O4S — CID 135001127

IUPACethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])(Sc1ccc2ccccc2c1)n1c(C)ccc1C
InChIInChI=1S/C21H22N2O4S/c1-4-27-20(24)21(14-22(25)26,23-15(2)9-10-16(23)3)28-19-12-11-17-7-5-6-8-18(17)13-19/h5-13H,4,14H2,1-3H3
InChIKeyYPZWHKHTQJTSFF-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.54
Rot. Bonds7

About ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate

ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate (PubChem CID 135001127) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
PubChem CID135001127
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])(Sc1ccc2ccccc2c1)n1c(C)ccc1C
InChIInChI=1S/C21H22N2O4S/c1-4-27-20(24)21(14-22(25)26,23-15(2)9-10-16(23)3)28-19-12-11-17-7-5-6-8-18(17)13-19/h5-13H,4,14H2,1-3H3
InChIKeyYPZWHKHTQJTSFF-UHFFFAOYSA-N
XLogP4.54
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
CID 134999687
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
CID 102142123
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate
CID 122367863
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
CID 70222692
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 67615408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
The IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate (CID 135001127) is ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
The canonical SMILES for ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate is CCOC(=O)C(C[N+](=O)[O-])(Sc1ccc2ccccc2c1)n1c(C)ccc1C.
What is the InChIKey of ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
The InChIKey is YPZWHKHTQJTSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-27-20(24)21(14-22(25)26,23-15(2)9-10-16(23)3)28-19-12-11-17-7-5-6-8-18(17)13-19/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate has a molecular weight of 398.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate is sourced from PubChem (CID 135001127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).